Details of Metabolite

General Information of MET (ID: META01239)
Name Ethyl caffeate
Synonyms   Click to Show/Hide Synonyms of This Metabolite
Ethyl caffeate; 102-37-4; Ethyl 3-(3,4-dihydroxyphenyl)acrylate; 66648-50-8; Ethyl 3,4-dihydroxycinnamate; ethyl trans-caffeate; Caffeic acid ethyl ester; UNII-76GBB1JU5Y; (E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate; ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; 3,4-Dihydroxycinnamic acid ethyl ester; 76GBB1JU5Y; (E)-Ethyl Dihydroxycinnamate; CHEMBL17347; CHEBI:69656; MFCD00045754; Ethyl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate; 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester; 4gqq; (E)-ethyl caffeate; ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate; 3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester; SCHEMBL782032; DTXSID70876375; CHEBI:132714; (E)-ethyl 3,4-dihydroxycinnamate
Source Drug;Toxins/Pollutant
Structure Type   Hydroxycinnamic acids and derivatives  (Click to Show/Hide the Complete Structure Type Hierarchy)
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
PubChem CID
5317238
Formula
C16H22O10
Structure
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3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
Physicochemical Properties Molecular Weight 374.34 Topological Polar Surface Area 155
XlogP -2 Complexity 592
Heavy Atom Count 26 Rotatable Bond Count 4
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Transcription factor (TF)
            R2R3-MYB (AN2) Click to Show/Hide the Full List of Regulating Pair(s):   1 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change Ethyl caffeate concentration: increase
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the increase of ethyl caffeate levels compared with control group.
References
1 Comprehensive Influences of Overexpression of a MYB Transcriptor Regulating Anthocyanin Biosynthesis on Transcriptome and Metabolome of Tobacco Leaves. Int J Mol Sci. 2019 Oct 16;20(20):5123.

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